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  1. Third-Parties
  2. MatprojStructure
  3. mp-649080

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-649080
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 90
  • Number of elements: 3
  • Element list: ['Ti', 'S', 'Cl']
  • Chemical System: Cl-S-Ti
  • Density: 2.059455143514736
  • Atomic Density: 0.033626746592599135
  • Unit Cell Volume: 2676.440902546545
  • Molar Volume: 17.9087820566186
  • Full Formula: Ti12 S6 Cl72
  • Reduced Formula: Ti2SCl12
  • Formula Anonymous: AB2C12
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -395.2313912400001
  • Final energy per atom: -4.391459902666668
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.